Information card for entry 4029630

Structure parameters

• Formula: C19 H18 Cl2 N4 S Zn
• Calculated formula: C19 H18 Cl2 N4 S Zn
• SMILES: [Zn]1(Cl)(Cl)[S]=C(Nc2ccccc2)N(Cc2ncccc2)Cc2[n]1cccc2
• Title of publication: Thiourea-based fluorescent chemosensors for aqueous metal ion detection and cellular imaging.
• Authors of publication: Vonlanthen, Mireille; Connelly, Colleen M.; Deiters, Alexander; Linden, Anthony; Finney, Nathaniel S.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 13
• Pages of publication: 6054 - 6060
• a: 11.10561 ± 0.00017 Å
• b: 12.50496 ± 0.00019 Å
• c: 14.4266 ± 0.0002 Å
• α: 90°
• β: 97.9938 ± 0.0014°
• γ: 90°
• Cell volume: 1984.03 ± 0.05 ų
• Cell temperature: 160 ± 1 K
• Ambient diffraction temperature: 160 ± 1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0335
• Residual factor for significantly intense reflections: 0.026
• Weighted residual factors for significantly intense reflections: 0.0585
• Weighted residual factors for all reflections included in the refinement: 0.0627
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No